# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 23:01:32 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(=O)N1CCc2sccc2C1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 DEW  DEW  2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone  ligand  25  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DEW
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 DEW  C4   C  CR5   0  -0.224  -1.5164   0.4798  -0.0749
 DEW  C5   C  CH2   0  -0.342   0.3436  -0.8263   0.9759
 DEW  C6   C  CH2   0  -0.330   0.4649   1.6006   0.8115
 DEW  C7   C  CH2   0  -0.476  -0.7231   1.7440  -0.1357
 DEW  C9   C  CH2   0  -0.426   2.9435  -1.1019  -0.2437
 DEW  N1   N  NT    0  -0.466   1.1355   0.3298   0.6016
 DEW  N2   N  NH2   0  -0.789   4.3078  -0.9911  -0.7093
 DEW  C3   C  CR5   0   0.129  -1.0518  -0.6938   0.4369
 DEW  S1   S  S2    0   0.203  -3.1404   0.3182  -0.6210
 DEW  C1   C  CR15  0  -0.472  -3.1979  -1.3337  -0.1514
 DEW  C2   C  CR15  0  -0.204  -2.0222  -1.7369   0.3980
 DEW  O1   O  O     0  -0.498   2.9387   1.2836  -0.3588
 DEW  H1   H  HCH2  0   0.281   0.7889  -1.7421   0.5948
 DEW  H2   H  HCH2  0   0.264   0.3193  -0.9238   2.0673
 DEW  H3   H  HCH2  0   0.273   1.1716   2.4130   0.6739
 DEW  H4   H  HCH2  0   0.256   0.1137   1.6385   1.8462
 DEW  H5   H  HCH2  0   0.259  -0.3739   1.9373  -1.1538
 DEW  H6   H  HCH2  0   0.261  -1.3226   2.6067   0.1617
 DEW  H7   H  HCH2  0   0.261   2.9406  -1.6723   0.6888
 DEW  H8   H  HCH2  0   0.241   2.2746  -1.6419  -0.9309
 DEW  H9   H  HNH2  0   0.352   4.6664  -1.9223  -0.8744
 DEW  H10  H  HNH2  0   0.344   4.3276  -0.5210  -1.6047
 DEW  H12  H  HCR5  0   0.293  -4.0921  -1.9164  -0.3106
 DEW  H13  H  HCR5  0   0.264  -1.8445  -2.7417   0.7569
 DEW  C8   C  C     0   0.547   2.3447   0.2767  -0.0027

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 DEW  N2  C9   single    1.446  0.020  1.446
 DEW  C9  C8   single    1.522  0.020  1.522
 DEW  O1  C8   double    1.222  0.020  1.222
 DEW  C8  N1   single    1.353  0.020  1.353
 DEW  N1  C6   single    1.452  0.020  1.452
 DEW  N1  C5   single    1.450  0.020  1.450
 DEW  C6  C7   single    1.526  0.020  1.526
 DEW  C5  C3   single    1.502  0.020  1.502
 DEW  C3  C2   aromatic  1.425  0.020  1.425
 DEW  C3  C4   aromatic  1.362  0.020  1.362
 DEW  C2  C1   aromatic  1.359  0.020  1.359
 DEW  C7  C4   single    1.494  0.020  1.494
 DEW  C4  S1   aromatic  1.721  0.020  1.721
 DEW  C1  S1   aromatic  1.718  0.020  1.718
 DEW  C5  H1   single    0.970  0.020  1.090
 DEW  C5  H2   single    0.970  0.020  1.090
 DEW  C6  H3   single    0.970  0.020  1.090
 DEW  C6  H4   single    0.970  0.020  1.090
 DEW  C7  H5   single    0.970  0.020  1.090
 DEW  C7  H6   single    0.970  0.020  1.090
 DEW  C9  H7   single    0.970  0.020  1.090
 DEW  C9  H8   single    0.970  0.020  1.090
 DEW  N2  H9   single    0.890  0.020  1.040
 DEW  N2  H10  single    0.890  0.020  1.040
 DEW  C1  H12  single    0.930  0.020  1.080
 DEW  C2  H13  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 DEW  S1   C4  C3  111.11  3.000
 DEW  S1   C4  C7  124.59  3.000
 DEW  C3   C4  C7  124.29  3.000
 DEW  H2   C5  H1  106.44  3.000
 DEW  H2   C5  C3  110.16  3.000
 DEW  H1   C5  C3  109.22  3.000
 DEW  H2   C5  N1  109.87  3.000
 DEW  H1   C5  N1  110.94  3.000
 DEW  C3   C5  N1  110.14  3.000
 DEW  H4   C6  H3  107.64  3.000
 DEW  H4   C6  N1  108.39  3.000
 DEW  H3   C6  N1  109.63  3.000
 DEW  H4   C6  C7  109.52  3.000
 DEW  H3   C6  C7  110.96  3.000
 DEW  N1   C6  C7  110.61  3.000
 DEW  H6   C7  H5  106.80  3.000
 DEW  H6   C7  C6  109.43  3.000
 DEW  H5   C7  C6  110.24  3.000
 DEW  H6   C7  C4  111.47  3.000
 DEW  H5   C7  C4  110.92  3.000
 DEW  C6   C7  C4  107.98  3.000
 DEW  H8   C9  H7  105.96  3.000
 DEW  H8   C9  N2  114.21  3.000
 DEW  H7   C9  N2  108.50  3.000
 DEW  H8   C9  C8  107.71  3.000
 DEW  H7   C9  C8  109.67  3.000
 DEW  N2   C9  C8  110.65  3.000
 DEW  C8   N1  C6  120.78  3.000
 DEW  C6   N1  C5  114.08  3.000
 DEW  C8   N1  C5  124.89  3.000
 DEW  H10  N2  H9  106.05  3.000
 DEW  H10  N2  C9  109.83  3.000
 DEW  H9   N2  C9  108.45  3.000
 DEW  C2   C3  C5  125.30  3.000
 DEW  C2   C3  C4  112.84  3.000
 DEW  C5   C3  C4  121.86  3.000
 DEW  C1   S1  C4   92.02  3.000
 DEW  H12  C1  C2  128.05  3.000
 DEW  H12  C1  S1  120.43  3.000
 DEW  C2   C1  S1  111.51  3.000
 DEW  H13  C2  C1  123.49  3.000
 DEW  H13  C2  C3  123.99  3.000
 DEW  C1   C2  C3  112.52  3.000
 DEW  O1   C8  N1  122.16  3.000
 DEW  N1   C8  C9  117.25  3.000
 DEW  O1   C8  C9  120.59  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 DEW  CONST_01  C1   C2  C3  C4     0.00   0.0  0
 DEW  CONST_02  C2   C1  S1  C4     0.00   0.0  0
 DEW  CONST_03  S1   C1  C2  C3     0.00   0.0  0
 DEW  CONST_04  C1   S1  C4  C3     0.00   0.0  0
 DEW  CONST_05  C2   C3  C4  S1     0.00   0.0  0
 DEW  CONST_06  H13  C2  C3  C4   180.00   0.0  0
 DEW  CONST_07  H12  C1  S1  C4   180.00   0.0  0
 DEW  CONST_08  C9   C8  N1  C5     0.00   0.0  0
 DEW  CONST_09  O1   C8  N1  C5   180.00   0.0  0
 DEW  CONST_10  C9   C8  N1  C6   180.00   0.0  0
 DEW  CONST_11  O1   C8  N1  C6     0.00   0.0  0
 DEW  Var_01    N1   C5  C3  C4   -12.23  30.0  1
 DEW  Var_02    N1   C6  C7  C4    47.79  30.0  1
 DEW  Var_03    C7   C6  N1  C5   -67.02  30.0  1
 DEW  Var_04    C3   C5  N1  C6    46.04  30.0  1
 DEW  Var_05    C3   C4  C7  C6   -16.48  30.0  1
 DEW  Var_06    N2   C9  C8  N1  -171.51  30.0  1
 DEW  Var_07    H9   N2  C9  C8  -178.98  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 DEW  plan-1  C5   0.020
 DEW  plan-1  C6   0.020
 DEW  plan-1  C9   0.020
 DEW  plan-1  N1   0.020
 DEW  plan-1  O1   0.020
 DEW  plan-1  C8   0.020
 DEW  plan-2  C4   0.020
 DEW  plan-2  C5   0.020
 DEW  plan-2  C7   0.020
 DEW  plan-2  C3   0.020
 DEW  plan-2  S1   0.020
 DEW  plan-2  C1   0.020
 DEW  plan-2  C2   0.020
 DEW  plan-2  H12  0.020
 DEW  plan-2  H13  0.020

